1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea

C29H33N5O2 — CID 134195315

IUPAC1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea
SMILESNc1ccc(NC(=O)NC2C3CC4CC2CC(C(O)CC2c5ccccc5-c5cncn52)(C4)C3)cc1
InChIInChI=1S/C29H33N5O2/c30-20-5-7-21(8-6-20)32-28(36)33-27-18-9-17-10-19(27)14-29(12-17,13-18)26(35)11-24-22-3-1-2-4-23(22)25-15-31-16-34(24)25/h1-8,15-19,24,26-27,35H,9-14,30H2,(H2,32,33,36)
InChIKeyULEQDZPFHOYCDZ-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.80
Rot. Bonds5

About 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea

1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea (PubChem CID 134195315) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea
PubChem CID134195315
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea
SMILESNc1ccc(NC(=O)NC2C3CC4CC2CC(C(O)CC2c5ccccc5-c5cncn52)(C4)C3)cc1
InChIInChI=1S/C29H33N5O2/c30-20-5-7-21(8-6-20)32-28(36)33-27-18-9-17-10-19(27)14-29(12-17,13-18)26(35)11-24-22-3-1-2-4-23(22)25-15-31-16-34(24)25/h1-8,15-19,24,26-27,35H,9-14,30H2,(H2,32,33,36)
InChIKeyULEQDZPFHOYCDZ-UHFFFAOYSA-N
XLogP4.80
TPSA105.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea?
The IUPAC name of 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea (CID 134195315) is 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea?
The canonical SMILES for 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea is Nc1ccc(NC(=O)NC2C3CC4CC2CC(C(O)CC2c5ccccc5-c5cncn52)(C4)C3)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea?
The InChIKey is ULEQDZPFHOYCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c30-20-5-7-21(8-6-20)32-28(36)33-27-18-9-17-10-19(27)14-29(12-17,13-18)26(35)11-24-22-3-1-2-4-23(22)25-15-31-16-34(24)25/h1-8,15-19,24,26-27,35H,9-14,30H2,(H2,32,33,36).
What are the key properties of 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea?
1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea has a molecular weight of 483.62 g/mol, XLogP of 4.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[5-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-2-adamantyl]urea is sourced from PubChem (CID 134195315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).